Npc239922

Details

• Internal ID: 9cf10ae9-e8f2-4b8c-87b2-f9166af52e88
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: methyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate
• InChI: InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11,18,20H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10-
• InChI Key: DYFXKQIZAHPOSD-YSTUJMKBSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

• Npc239922
• methyl hydroxylinolenate
• DYFXKQIZAHPOSD-YSTUJMKBSA-N
• Methyl 2-hydroxy-octadeca-9,12,15-trienoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	+	0.6479	64.79%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7374	73.74%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8309	83.09%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8066	80.66%
P-glycoprotein inhibitior	-	0.6426	64.26%
P-glycoprotein substrate	-	0.8499	84.99%
CYP3A4 substrate	+	0.5149	51.49%
CYP2C9 substrate	-	0.8141	81.41%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	-	0.9590	95.90%
CYP2C9 inhibition	-	0.9027	90.27%
CYP2C19 inhibition	-	0.9300	93.00%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.7321	73.21%
CYP2C8 inhibition	-	0.8653	86.53%
CYP inhibitory promiscuity	-	0.8908	89.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7415	74.15%
Carcinogenicity (trinary)	Non-required	0.7065	70.65%
Eye corrosion	-	0.5819	58.19%
Eye irritation	-	0.8029	80.29%
Skin irritation	-	0.6570	65.70%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6958	69.58%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7888	78.88%
skin sensitisation	+	0.7292	72.92%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7990	79.90%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8050	80.50%
Acute Oral Toxicity (c)	IV	0.6335	63.35%
Estrogen receptor binding	+	0.6706	67.06%
Androgen receptor binding	-	0.6267	62.67%
Thyroid receptor binding	+	0.5858	58.58%
Glucocorticoid receptor binding	+	0.7403	74.03%
Aromatase binding	-	0.6525	65.25%
PPAR gamma	+	0.6940	69.40%
Honey bee toxicity	-	0.9443	94.43%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5838	58.38%
Fish aquatic toxicity	-	0.3708	37.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.05%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.71%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.98%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.78%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.50%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.43%	94.33%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	85.94%	90.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.76%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.04%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.40%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.04%	96.95%

Plants that contains it

• Uncaria macrophylla

Cross-Links

• PubChem: 91697556
• NPASS: NPC239922